[(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H27NO6S — CID 51704952

About [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51704952) has the molecular formula C29H27NO6S and a molecular weight of 517.60 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51704952
• Molecular Formula: C29H27NO6S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.16
• IUPAC Name: [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C29H27NO6S/c1-16-25(29(33)36-14-18-6-4-10-34-18)26(20-15-35-23-8-3-2-7-19(23)28(20)32)27-21(30-16)12-17(13-22(27)31)24-9-5-11-37-24/h2-3,5,7-9,11,15,17-18,26,30H,4,6,10,12-14H2,1H3/t17-,18-,26-/m0/s1
• InChIKey: FOBDPEAPKRAGLX-XWXLMPLOSA-N
• XLogP: 4.94
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51704952) is [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1.

What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is FOBDPEAPKRAGLX-XWXLMPLOSA-N. The full InChI is InChI=1S/C29H27NO6S/c1-16-25(29(33)36-14-18-6-4-10-34-18)26(20-15-35-23-8-3-2-7-19(23)28(20)32)27-21(30-16)12-17(13-22(27)31)24-9-5-11-37-24/h2-3,5,7-9,11,15,17-18,26,30H,4,6,10,12-14H2,1H3/t17-,18-,26-/m0/s1.

What are the key properties of [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51704952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).